(3aS,6aR)-N-cyclohexyl-3-[(3,4-dimethoxyphenyl)methyl]-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazole-5-carboxamide

• ChemBase ID: 409781
• Molecular Formular: C21H29N3O5
• Molecular Mass: 403.47206
• Monoisotopic Mass: 403.21072104
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C(=O)NC1CCCCC1)C2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1C(=O)O[C@H]2[C@@H]1CN(C2)C(=O)NC1CCCCC1
• InChI: InChI=1S/C21H29N3O5/c1-27-17-9-8-14(10-18(17)28-2)11-24-16-12-23(13-19(16)29-21(24)26)20(25)22-15-6-4-3-5-7-15/h8-10,15-16,19H,3-7,11-13H2,1-2H3,(H,22,25)/t16-,19+/m0/s1
• InChIKey: GRTRTZQUHMPXBG-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aR)-N-cyclohexyl-3-[(3,4-dimethoxyphenyl)methyl]-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazole-5-carboxamide
• IUPAC Traditional name: (3aS,6aR)-N-cyclohexyl-3-[(3,4-dimethoxyphenyl)methyl]-2-oxo-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carboxamide
• Synonyms: (3aS*,6aR*)-N-cyclohexyl-3-(3,4-dimethoxybenzyl)-2-oxohexahydro-5H-pyrrolo[3,4-d][1,3]oxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.752415
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1569095
• LogD (pH = 7.4): 2.1569097
• Log P: 2.1569097
• Molar Refractivity: 105.7022 cm^3
• Polarizability: 41.42007 Å^3
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.08
• LOG S: -4.05
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 3